CONFLIST TYF        TYFBK TYF01 TYF-1 TYF+1 TYF02 

NATOM    TYFBK      6
NATOM    TYF01      14
NATOM    TYF-1      13
NATOM    TYF+1      14
NATOM    TYF02      13

IATOM    TYFBK  N   0
IATOM    TYFBK  H   1
IATOM    TYFBK  CA  2
IATOM    TYFBK  HA  3
IATOM    TYFBK  C   4
IATOM    TYFBK  O   5
IATOM    TYF01  CB  0
IATOM    TYF01 1HB  1
IATOM    TYF01 2HB  2
IATOM    TYF01  CG  3
IATOM    TYF01  CD1 4
IATOM    TYF01  HD1 5
IATOM    TYF01  CD2 6
IATOM    TYF01  HD2 7
IATOM    TYF01  CE1 8
IATOM    TYF01  HE1 9
IATOM    TYF01  CE2 10
IATOM    TYF01  CZ  11
IATOM    TYF01  OH  12
IATOM    TYF01  HH  13
IATOM    TYF-1  CB  0
IATOM    TYF-1 1HB  1
IATOM    TYF-1 2HB  2
IATOM    TYF-1  CG  3
IATOM    TYF-1  CD1 4
IATOM    TYF-1  HD1 5
IATOM    TYF-1  CD2 6
IATOM    TYF-1  HD2 7
IATOM    TYF-1  CE1 8
IATOM    TYF-1  HE1 9
IATOM    TYF-1  CE2 10
IATOM    TYF-1  CZ  11
IATOM    TYF-1  OH  12
IATOM    TYF+1  CB  0
IATOM    TYF+1 1HB  1
IATOM    TYF+1 2HB  2
IATOM    TYF+1  CG  3
IATOM    TYF+1  CD1 4
IATOM    TYF+1  HD1 5
IATOM    TYF+1  CD2 6
IATOM    TYF+1  HD2 7
IATOM    TYF+1  CE1 8
IATOM    TYF+1  HE1 9
IATOM    TYF+1  CE2 10
IATOM    TYF+1  CZ  11
IATOM    TYF+1  OH  12
IATOM    TYF+1  HH  13
IATOM    TYF02  CB  0
IATOM    TYF02 1HB  1
IATOM    TYF02 2HB  2
IATOM    TYF02  CG  3
IATOM    TYF02  CD1 4
IATOM    TYF02  HD1 5
IATOM    TYF02  CD2 6
IATOM    TYF02  HD2 7
IATOM    TYF02  CE1 8
IATOM    TYF02  HE1 9
IATOM    TYF02  CE2 10
IATOM    TYF02  CZ  11
IATOM    TYF02  OH  12

ATOMNAME TYFBK    0  N  
ATOMNAME TYFBK    1  H  
ATOMNAME TYFBK    2  CA 
ATOMNAME TYFBK    3  HA 
ATOMNAME TYFBK    4  C  
ATOMNAME TYFBK    5  O  
ATOMNAME TYF01    0  CB 
ATOMNAME TYF01    1 1HB 
ATOMNAME TYF01    2 2HB 
ATOMNAME TYF01    3  CG 
ATOMNAME TYF01    4  CD1
ATOMNAME TYF01    5  HD1
ATOMNAME TYF01    6  CD2
ATOMNAME TYF01    7  HD2
ATOMNAME TYF01    8  CE1
ATOMNAME TYF01    9  HE1
ATOMNAME TYF01   10  CE2
ATOMNAME TYF01   11  CZ 
ATOMNAME TYF01   12  OH 
ATOMNAME TYF01   13  HH 
ATOMNAME TYF-1    0  CB 
ATOMNAME TYF-1    1 1HB 
ATOMNAME TYF-1    2 2HB 
ATOMNAME TYF-1    3  CG 
ATOMNAME TYF-1    4  CD1
ATOMNAME TYF-1    5  HD1
ATOMNAME TYF-1    6  CD2
ATOMNAME TYF-1    7  HD2
ATOMNAME TYF-1    8  CE1
ATOMNAME TYF-1    9  HE1
ATOMNAME TYF-1   10  CE2
ATOMNAME TYF-1   11  CZ 
ATOMNAME TYF-1   12  OH 
ATOMNAME TYF+1    0  CB 
ATOMNAME TYF+1    1 1HB 
ATOMNAME TYF+1    2 2HB 
ATOMNAME TYF+1    3  CG 
ATOMNAME TYF+1    4  CD1
ATOMNAME TYF+1    5  HD1
ATOMNAME TYF+1    6  CD2
ATOMNAME TYF+1    7  HD2
ATOMNAME TYF+1    8  CE1
ATOMNAME TYF+1    9  HE1
ATOMNAME TYF+1   10  CE2
ATOMNAME TYF+1   11  CZ 
ATOMNAME TYF+1   12  OH 
ATOMNAME TYF+1   13  HH 
ATOMNAME TYF02    0  CB 
ATOMNAME TYF02    1 1HB 
ATOMNAME TYF02    2 2HB 
ATOMNAME TYF02    3  CG 
ATOMNAME TYF02    4  CD1
ATOMNAME TYF02    5  HD1
ATOMNAME TYF02    6  CD2
ATOMNAME TYF02    7  HD2
ATOMNAME TYF02    8  CE1
ATOMNAME TYF02    9  HE1
ATOMNAME TYF02   10  CE2
ATOMNAME TYF02   11  CZ 
ATOMNAME TYF02   12  OH 


#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
# Y-OH
PROTON   TYF01      0
PKA      TYF01      0.0
ELECTRON TYF01      0
EM       TYF01      0.0
RXN      TYF01      -2.7

# Y-O
PROTON   TYF-1      -1
PKA      TYF-1      8.9
ELECTRON TYF-1      0
EM       TYF-1      0.0
RXN      TYF-1      -19.7

# Y-OH'
PROTON   TYF+1      0
PKA      TYF+1      0.0
ELECTRON TYF+1      -1
EM       TYF+1      1350.
RXN      TYF+1      -2.7

# Y-O'
PROTON   TYF02      -1
PKA      TYF02      -2.0
ELECTRON TYF02      -1
EM       TYF02      660.
RXN      TYF02      -2.7

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  TYFBK  N   sp2       -1    C   0     CA  0     H
CONNECT  TYFBK  H   s         0     N
CONNECT  TYFBK  CA  sp3       0     N   0     C   0     CB  0     HA
CONNECT  TYFBK  HA  s         0     CA
CONNECT  TYFBK  C   sp2       0     CA  0     O   1     N
CONNECT  TYFBK  O   sp2       0     C

CONNECT  TYF01  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  TYF01 1HB  s         0     CB
CONNECT  TYF01 2HB  s         0     CB
CONNECT  TYF01  CG  sp2       0     CB  0     CD1 0     CD2
CONNECT  TYF01  CD1 sp2       0     CG  0     CE1 0     HD1
CONNECT  TYF01  HD1 s         0     CD1
CONNECT  TYF01  CD2 sp2       0     CG  0     CE2 0     HD2
CONNECT  TYF01  HD2 s         0     CD2
CONNECT  TYF01  CE1 sp2       0     CD1 0     CZ  0     HE1
CONNECT  TYF01  HE1 s         0     CE1
CONNECT  TYF01  CE2 sp2       0     CD2 0     CZ  LIG   aNE2
CONNECT  TYF01  CZ  sp2       0     CE1 0     CE2 0     OH
CONNECT  TYF01  OH  sp3       0     CZ  0     HH
CONNECT  TYF01  HH  s         0     OH

CONNECT  TYF-1  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  TYF-1 1HB  s         0     CB
CONNECT  TYF-1 2HB  s         0     CB
CONNECT  TYF-1  CG  sp2       0     CB  0     CD1 0     CD2
CONNECT  TYF-1  CD1 sp2       0     CG  0     CE1 0     HD1
CONNECT  TYF-1  HD1 s         0     CD1
CONNECT  TYF-1  CD2 sp2       0     CG  0     CE2 0     HD2
CONNECT  TYF-1  HD2 s         0     CD2
CONNECT  TYF-1  CE1 sp2       0     CD1 0     CZ  0     HE1
CONNECT  TYF-1  HE1 s         0     CE1
CONNECT  TYF-1  CE2 sp2       0     CD2 0     CZ  LIG   aNE2
CONNECT  TYF-1  CZ  sp2       0     CE1 0     CE2 0     OH
CONNECT  TYF-1  OH  sp3       0     CZ 

CONNECT  TYF+1  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  TYF+1 1HB  s         0     CB
CONNECT  TYF+1 2HB  s         0     CB
CONNECT  TYF+1  CG  sp2       0     CB  0     CD1 0     CD2
CONNECT  TYF+1  CD1 sp2       0     CG  0     CE1 0     HD1
CONNECT  TYF+1  HD1 s         0     CD1
CONNECT  TYF+1  CD2 sp2       0     CG  0     CE2 0     HD2
CONNECT  TYF+1  HD2 s         0     CD2
CONNECT  TYF+1  CE1 sp2       0     CD1 0     CZ  0     HE1
CONNECT  TYF+1  HE1 s         0     CE1
CONNECT  TYF+1  CE2 sp2       0     CD2 0     CZ  LIG   aNE2
CONNECT  TYF+1  CZ  sp2       0     CE1 0     CE2 0     OH
CONNECT  TYF+1  OH  sp3       0     CZ  0     HH
CONNECT  TYF+1  HH  s         0     OH

CONNECT  TYF02  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  TYF02 1HB  s         0     CB
CONNECT  TYF02 2HB  s         0     CB
CONNECT  TYF02  CG  sp2       0     CB  0     CD1 0     CD2
CONNECT  TYF02  CD1 sp2       0     CG  0     CE1 0     HD1
CONNECT  TYF02  HD1 s         0     CD1
CONNECT  TYF02  CD2 sp2       0     CG  0     CE2 0     HD2
CONNECT  TYF02  HD2 s         0     CD2
CONNECT  TYF02  CE1 sp2       0     CD1 0     CZ  0     HE1
CONNECT  TYF02  HE1 s         0     CE1
CONNECT  TYF02  CE2 sp2       0     CD2 0     CZ  LIG   aNE2
CONNECT  TYF02  CZ  sp2       0     CE1 0     CE2 0     OH
CONNECT  TYF02  OH  sp3       0     CZ 

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   TYF    N   1.50
RADIUS   TYF    H   1.00
RADIUS   TYF    CA  2.00
RADIUS   TYF    HA  0.00
RADIUS   TYF    C   1.70
RADIUS   TYF    O   1.40
RADIUS   TYF    CB  2.00
RADIUS   TYF   1HB  0.00
RADIUS   TYF   2HB  0.00
RADIUS   TYF    CG  1.70
RADIUS   TYF    CD1 1.70
RADIUS   TYF    HD1 1.00
RADIUS   TYF    CD2 1.70
RADIUS   TYF    HD2 1.00
RADIUS   TYF    CE1 1.70
RADIUS   TYF    HE1 1.00
RADIUS   TYF    CE2 1.70
RADIUS   TYF    CZ  1.70
RADIUS   TYF    OH  1.40
RADIUS   TYF    HH  1.00

CHARGE   TYFBK  N    -0.350
CHARGE   TYFBK  H     0.250
CHARGE   TYFBK  CA    0.100
CHARGE   TYFBK  C     0.550
CHARGE   TYFBK  O    -0.550
CHARGE   TYF01  CB    0.125
CHARGE   TYF01  CG   -0.125
CHARGE   TYF01  CD1  -0.125
CHARGE   TYF01  HD1   0.125
CHARGE   TYF01  CE1  -0.125
CHARGE   TYF01  HE1   0.125
CHARGE   TYF01  CZ    0.055
CHARGE   TYF01  OH   -0.490
CHARGE   TYF01  HH    0.435
CHARGE   TYF01  CE2   0.0
CHARGE   TYF01  CD2  -0.125
CHARGE   TYF01  HD2   0.125
CHARGE   TYF-1  CB    0.125
CHARGE   TYF-1  CG   -0.195
CHARGE   TYF-1  CD1  -0.195
CHARGE   TYF-1  HD1   0.125
CHARGE   TYF-1  CE1  -0.195
CHARGE   TYF-1  HE1   0.125
CHARGE   TYF-1  CZ   -0.070
CHARGE   TYF-1  OH   -0.580
CHARGE   TYF-1  CE2  -0.07
CHARGE   TYF-1  CD2  -0.195
CHARGE   TYF-1  HD2   0.125
CHARGE   TYF+1  CB   -0.140
CHARGE   TYF+1 1HB    0.293
CHARGE   TYF+1 2HB    0.285
CHARGE   TYF+1  CG   -0.083
CHARGE   TYF+1  CD1  -0.120
CHARGE   TYF+1  HD1   0.279
CHARGE   TYF+1  CD2  -0.105
CHARGE   TYF+1  HD2   0.292
CHARGE   TYF+1  CE1  -0.268
CHARGE   TYF+1  HE1   0.273
CHARGE   TYF+1  CE2  -0.024
CHARGE   TYF+1  CZ    0.523
CHARGE   TYF+1  OH   -0.700
CHARGE   TYF+1  HH    0.495
CHARGE   TYF02  CB   -0.330
CHARGE   TYF02 1HB    0.209
CHARGE   TYF02 2HB    0.199
CHARGE   TYF02  CG    0.004
CHARGE   TYF02  CD1  -0.180
CHARGE   TYF02  HD1   0.229
CHARGE   TYF02  CD2  -0.171
CHARGE   TYF02  HD2   0.237
CHARGE   TYF02  CE1  -0.259
CHARGE   TYF02  HE1   0.242
CHARGE   TYF02  CE2  -0.045
CHARGE   TYF02  CZ    0.530
CHARGE   TYF02  OH   -0.665
